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Markus Scheidgen
parser-exciting
Commits
c463574d
Commit
c463574d
authored
Oct 27, 2016
by
Mohamed, Fawzi Roberto (fawzi)
Browse files
removing annotate file
parent
89b1248b
Changes
2
Hide whitespace changes
Inline
Side-by-side
.gitignore
View file @
c463574d
...
...
@@ -10,6 +10,7 @@ syntax: glob
*.bk
*.swp
.DS_Store
*.annotate
# logging files
detailed.log
...
...
test/examples/ferroSO/INFO.OUT.annotate
deleted
100644 → 0
View file @
89b1248b
# this file contains ANSI colors; use 'less -R' to view it
parser_exciting.py:0313 root matcher no|================================================================================
parser_exciting.py:0313 header p_start|[7m| EXCITING [31mCARBON[39;49m started =[27m[0m
parser_exciting.py:0313 header no|| version hash id: =
parser_exciting.py:0313 header no|| =
parser_exciting.py:0313 header no|| Date (DD-MM-YYYY) : 01-09-2016 =
parser_exciting.py:0313 header no|| Time (hh:mm:ss) : 17:32:02 =
parser_exciting.py:0313 header no|| =
parser_exciting.py:0313 header no|| All units are atomic (Hartree, Bohr, etc.) =
parser_exciting.py:0313 header no|================================================================================
parser_exciting.py:0313 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0313 header no|********************************************************************************
parser_exciting.py:0313 header no|| Ground-state run starting from atomic densities *
parser_exciting.py:0313 header no|********************************************************************************
parser_exciting.py:0313 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0313 header no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0240 input p_start|[7m| Starting initialization[27m +[0m
parser_exciting.py:0240 input no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0240 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0193 UNNAMED p_start|[7m Lattice vectors (cartesian) :[27m[0m
parser_exciting.py:0193 UNNAMED p_start|[7m [31m2.6000000000[39;49m [31m2.6000000000[39;49m [31m-2.6000000000[39;49m[27m[0m
parser_exciting.py:0193 UNNAMED p_start|[7m [31m2.6000000000[39;49m [31m-2.6000000000[39;49m [31m2.6000000000[39;49m[27m[0m
parser_exciting.py:0193 UNNAMED p_start|[7m [31m-2.6000000000[39;49m [31m2.6000000000[39;49m [31m2.6000000000[39;49m[27m[0m
parser_exciting.py:0193 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0199 UNNAMED p_start|[7m Reciprocal lattice vectors (cartesian) :[27m[0m
parser_exciting.py:0199 UNNAMED p_start|[7m [31m1.2083048668[39;49m [31m1.2083048668[39;49m [31m0.0000000000[39;49m[27m[0m
parser_exciting.py:0199 UNNAMED p_start|[7m [31m1.2083048668[39;49m [31m0.0000000000[39;49m [31m1.2083048668[39;49m[27m[0m
parser_exciting.py:0199 UNNAMED p_start|[7m [31m0.0000000000[39;49m [31m1.2083048668[39;49m [31m1.2083048668[39;49m[27m[0m
parser_exciting.py:0199 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0201 UNNAMED p_start|[7m Unit cell volume : [31m70.3040000000[39;49m[27m[0m
parser_exciting.py:0202 UNNAMED p_start|[7m Brillouin zone volume : [31m3.5282517843[39;49m[27m[0m
parser_exciting.py:0202 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0209 UNNAMED p_start|[7m Species : 1 ([31mFe[39;49m)[27m[0m
parser_exciting.py:0209 UNNAMED no| parameters loaded from : Fe.xml
parser_exciting.py:0209 UNNAMED no| name : iron
parser_exciting.py:0209 UNNAMED no| nuclear charge : -26.00000000
parser_exciting.py:0209 UNNAMED no| electronic charge : 26.00000000
parser_exciting.py:0209 UNNAMED no| atomic mass : 101799.20740000
parser_exciting.py:0205 UNNAMED p_start|[7m muffin-tin radius : [31m2.00000000[39;49m[27m[0m
parser_exciting.py:0206 UNNAMED p_start|[7m # of radial points in muffin-tin : [31m350[39;49m[27m[0m
parser_exciting.py:0206 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0209 UNNAMED start|[7m atomic positions (lattice) :[27m[0m
parser_exciting.py:0209 UNNAMED p_start|[7m [31m1[39;49m : [31m0.00000000[39;49m [31m0.00000000[39;49m [31m0.00000000[39;49m[27m[0m
parser_exciting.py:0209 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0212 UNNAMED p_start|[7m Total number of atoms per unit cell : [31m1[39;49m[27m[0m
parser_exciting.py:0212 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0213 UNNAMED start|[7m Spin treatment : [31mspin-polarised[39;49m[27m[0m
parser_exciting.py:0213 UNNAMED no| Global magnetic field (cartesian) : 0.00000000 0.00000000 -4.00000000
parser_exciting.py:0213 UNNAMED no| collinear magnetisation in z-direction
parser_exciting.py:0213 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0213 UNNAMED no| Number of Bravais lattice symmetries : 48
parser_exciting.py:0213 UNNAMED no| Number of crystal symmetries : 48
parser_exciting.py:0213 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0214 UNNAMED p_start|[7m k-point grid : [31m8[39;49m [31m8[39;49m [31m8[39;49m[27m[0m
parser_exciting.py:0216 UNNAMED p_start|[7m Total number of k-points : [31m29[39;49m[27m[0m
parser_exciting.py:0216 UNNAMED no| k-point set is reduced with crystal symmetries
parser_exciting.py:0216 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0217 UNNAMED p_start|[7m R^MT_min * |G+k|_max (rgkmax) : [31m8.00000000[39;49m[27m[0m
parser_exciting.py:0217 UNNAMED no| Species with R^MT_min : 1 (Fe)
parser_exciting.py:0218 UNNAMED p_start|[7m Maximum |G+k| for APW functions : [31m4.00000000[39;49m[27m[0m
parser_exciting.py:0219 UNNAMED p_start|[7m Maximum |G| for potential and density : [31m12.00000000[39;49m[27m[0m
parser_exciting.py:0219 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0220 UNNAMED p_start|[7m G-vector grid sizes : [31m18[39;49m [31m18[39;49m [31m18[39;49m[27m[0m
parser_exciting.py:0221 UNNAMED p_start|[7m Total number of G-vectors : [31m2093[39;49m[27m[0m
parser_exciting.py:0221 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0224 UNNAMED start|[7m Maximum angular momentum used for[27m[0m
parser_exciting.py:0224 UNNAMED p_start|[7m APW functions : [31m8[39;49m[27m[0m
parser_exciting.py:0224 UNNAMED no| computing H and O matrix elements : 8
parser_exciting.py:0224 UNNAMED no| potential and density : 8
parser_exciting.py:0224 UNNAMED no| inner part of muffin-tin : 2
parser_exciting.py:0224 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0226 UNNAMED p_start|[7m Total nuclear charge : [31m-26.00000000[39;49m[27m[0m
parser_exciting.py:0227 UNNAMED p_start|[7m Total electronic charge : [31m26.00000000[39;49m[27m[0m
parser_exciting.py:0228 UNNAMED p_start|[7m Total core charge : [31m10.00000000[39;49m[27m[0m
parser_exciting.py:0229 UNNAMED p_start|[7m Total valence charge : [31m16.00000000[39;49m[27m[0m
parser_exciting.py:0229 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0231 UNNAMED p_start|[7m Number of empty states : [31m10[39;49m[27m[0m
parser_exciting.py:0232 UNNAMED p_start|[7m Total number of valence states : [31m38[39;49m[27m[0m
parser_exciting.py:0232 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0233 UNNAMED p_start|[7m Maximum Hamiltonian size : [31m96[39;49m[27m[0m
parser_exciting.py:0234 UNNAMED p_start|[7m Maximum number of plane-waves : [31m83[39;49m[27m[0m
parser_exciting.py:0235 UNNAMED p_start|[7m Total number of local-orbitals : [31m13[39;49m[27m[0m
parser_exciting.py:0235 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0237 UNNAMED p_start|[7m Exchange-correlation type : [31m22[39;49m[27m[0m
parser_exciting.py:0237 UNNAMED no| PBEsol, Phys. Rev. Lett. 100, 136406 (2008)
parser_exciting.py:0237 UNNAMED no| Generalised gradient approximation (GGA)
parser_exciting.py:0237 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0238 UNNAMED p_start|[7m Smearing scheme : [31mGaussian[39;49m[27m[0m
parser_exciting.py:0239 UNNAMED p_start|[7m Smearing width : [31m0.01000000[39;49m[27m[0m
parser_exciting.py:0239 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0240 UNNAMED p_start|[7m Using [31mmultisecant Broyden [39;49mpotential mixing[27m[0m
parser_exciting.py:0240 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0240 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0240 input p_end|[7m| Ending initialization[27m +[0m
parser_exciting.py:0240 input no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0240 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0240 input no|********************************************************************************
parser_exciting.py:0240 input no|| Groundstate module started *
parser_exciting.py:0240 input no|********************************************************************************
parser_exciting.py:0240 input no| Output level for this task is set to normal
parser_exciting.py:0240 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0240 input no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0313 ation iteration p_start|[7m| Self-consistent loop started +[27m[0m
parser_exciting.py:0313 ation iteration no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0313 ation iteration no| Density and potential initialised from atomic data
parser_exciting.py:0313 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0313 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0313 ation iteration no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 1 +[0m
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1266.75544961[39;49m[27m[0m
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.46406375[39;49m[27m[0m
parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1291.01414344[39;49m[27m[0m
parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2503.24799722[39;49m[27m[0m
parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.13444941[39;49m[27m[0m
parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38714642[39;49m[27m[0m
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m69.41296454[39;49m[27m[0m
parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.94882247[39;49m[27m[0m
parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres :
parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.05117753
parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.05117753[39;49m[27m[0m
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0271 UNNAMED no| Moments :
parser_exciting.py:0271 UNNAMED no| interstitial : 0.06786656
parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres :
parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 1.00191373
parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 1.00191373
parser_exciting.py:0271 UNNAMED no| total moment : 1.06978029
parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m13.27[39;49m[27m[0m
parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0273 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 2 +[0m
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.05351605[39;49m[27m[0m
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.43334333[39;49m[27m[0m
parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1289.16140266[39;49m[27m[0m
parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.49090557[39;49m[27m[0m
parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.33620665[39;49m[27m[0m
parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38780649[39;49m[27m[0m
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m71.78511387[39;49m[27m[0m
parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.82627869[39;49m[27m[0m
parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres :
parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.17372131
parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.17372131[39;49m[27m[0m
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0271 UNNAMED no| Moments :
parser_exciting.py:0271 UNNAMED no| interstitial : 0.04166410
parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres :
parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 0.91346456
parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 0.91346456
parser_exciting.py:0271 UNNAMED no| total moment : 0.95512866
parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m27.27[39;49m[27m[0m
parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.331159[31mE-01[39;49m[39;49m[27m ( 0.100000E-05)[0m
parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m4.2980[31m7[39;49m[39;49m[27m ( 0.100000E-05)[0m
parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.136220[31mE-01[39;49m[39;49m[27m ( 0.100000E-04)[0m
parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 3 +[0m
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.48226210[39;49m[27m[0m
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.42773813[39;49m[27m[0m
parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.92772922[39;49m[27m[0m
parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.66685006[39;49m[27m[0m
parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.35535498[39;49m[27m[0m
parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38778628[39;49m[27m[0m
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m69.55643223[39;49m[27m[0m
parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.81399000[39;49m[27m[0m
parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres :
parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.18601000
parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.18601000[39;49m[27m[0m
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0271 UNNAMED no| Moments :
parser_exciting.py:0271 UNNAMED no| interstitial : 0.02892807
parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres :
parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 0.93155998
parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 0.93155998
parser_exciting.py:0271 UNNAMED no| total moment : 0.96048804
parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m41.46[39;49m[27m[0m
parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.254169[31mE-01[39;49m[39;49m[27m ( 0.100000E-05)[0m
parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m0.42874[31m6[39;49m[39;49m[27m ( 0.100000E-05)[0m
parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.130797[31mE-02[39;49m[39;49m[27m ( 0.100000E-04)[0m
parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 4 +[0m
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.44072905[39;49m[27m[0m
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.41907016[39;49m[27m[0m
parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.79811095[39;49m[27m[0m
parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.49269926[39;49m[27m[0m
parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.36011611[39;49m[27m[0m
parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38602463[39;49m[27m[0m
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m38.21626960[39;49m[27m[0m
parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.82292269[39;49m[27m[0m
parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres :
parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.17707731
parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.17707731[39;49m[27m[0m
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0271 UNNAMED no| Moments :
parser_exciting.py:0271 UNNAMED no| interstitial : 0.01809234
parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres :
parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 1.48817582
parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 1.48817582
parser_exciting.py:0271 UNNAMED no| total moment : 1.50626816
parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m55.57[39;49m[27m[0m
parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.317475[31mE-02[39;49m[39;49m[27m ( 0.100000E-05)[0m
parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m0.415331[31mE-01[39;49m[39;49m[27m ( 0.100000E-05)[0m
parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.179750[31mE-02[39;49m[39;49m[27m ( 0.100000E-04)[0m
parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 5 +[0m
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.79916503[39;49m[27m[0m
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.41739459[39;49m[27m[0m
parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.67078395[39;49m[27m[0m
parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.69557457[39;49m[27m[0m
parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.38925613[39;49m[27m[0m
parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38511828[39;49m[27m[0m
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m31.14831327[39;49m[27m[0m
parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.81119235[39;49m[27m[0m
parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres :
parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.18880765
parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.18880765[39;49m[27m[0m
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0271 UNNAMED no| Moments :
parser_exciting.py:0271 UNNAMED no| interstitial : 0.01087808
parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres :
parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 1.73441378
parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 1.73441378
parser_exciting.py:0271 UNNAMED no| total moment : 1.74529186
parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m69.66[39;49m[27m[0m
parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.254186[31mE-02[39;49m[39;49m[27m ( 0.100000E-05)[0m
parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m0.35843[31m6[39;49m[39;49m[27m ( 0.100000E-05)[0m
parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.141657[31mE-02[39;49m[39;49m[27m ( 0.100000E-04)[0m
parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 6 +[0m
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.63875973[39;49m[27m[0m
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.41720518[39;49m[27m[0m
parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.76510779[39;49m[27m[0m
parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.62658989[39;49m[27m[0m
parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.39321985[39;49m[27m[0m
parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38405778[39;49m[27m[0m
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m26.29334803[39;49m[27m[0m
parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.81554048[39;49m[27m[0m
parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres :
parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.18445952
parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.18445952[39;49m[27m[0m
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0271 UNNAMED no| Moments :
parser_exciting.py:0271 UNNAMED no| interstitial : -0.00470519
parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres :
parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 1.97118680
parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 1.97118680
parser_exciting.py:0271 UNNAMED no| total moment : 1.96648161
parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m83.68[39;49m[27m[0m
parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.276958[31mE-03[39;49m[39;49m[27m ( 0.100000E-05)[0m
parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m0.16040[31m5[39;49m[39;49m[27m ( 0.100000E-05)[0m
parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.105341[31mE-02[39;49m[39;49m[27m ( 0.100000E-04)[0m
parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 7 +[0m
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.69081382[39;49m[27m[0m
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.41683794[39;49m[27m[0m
parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.74099952[39;49m[27m[0m
parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.65173759[39;49m[27m[0m
parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.39600202[39;49m[27m[0m
parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38407373[39;49m[27m[0m
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m26.55395465[39;49m[27m[0m
parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.81367914[39;49m[27m[0m
parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres :
parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.18632086
parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.18632086[39;49m[27m[0m
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0271 UNNAMED no| Moments :
parser_exciting.py:0271 UNNAMED no| interstitial : -0.00708486
parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres :
parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 1.97050452
parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 1.97050452
parser_exciting.py:0271 UNNAMED no| total moment : 1.96341966
parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m98.41[39;49m[27m[0m
parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.650412[31mE-03[39;49m[39;49m[27m ( 0.100000E-05)[0m
parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m0.520541[31mE-01[39;49m[39;49m[27m ( 0.100000E-05)[0m
parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.235576[31mE-03[39;49m[39;49m[27m ( 0.100000E-04)[0m
parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 8 +[0m
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.64379954[39;49m[27m[0m
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.41684604[39;49m[27m[0m
parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.76289654[39;49m[27m[0m
parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.62812809[39;49m[27m[0m
parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.39457233[39;49m[27m[0m
parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38399566[39;49m[27m[0m
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m26.10774453[39;49m[27m[0m
parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.81509436[39;49m[27m[0m
parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres :
parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.18490564
parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.18490564[39;49m[27m[0m
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0271 UNNAMED no| Moments :
parser_exciting.py:0271 UNNAMED no| interstitial : -0.00924425
parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres :
parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 1.98610820
parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 1.98610820
parser_exciting.py:0271 UNNAMED no| total moment : 1.97686394
parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m118.04[39;49m[27m[0m
parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.287302[31mE-04[39;49m[39;49m[27m ( 0.100000E-05)[0m
parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m0.470143[31mE-01[39;49m[39;49m[27m ( 0.100000E-05)[0m
parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.151857[31mE-03[39;49m[39;49m[27m ( 0.100000E-04)[0m
parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 9 +[0m
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.64223729[39;49m[27m[0m
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.41696722[39;49m[27m[0m
parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.76363858[39;49m[27m[0m
parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.62757167[39;49m[27m[0m
parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.39429066[39;49m[27m[0m
parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38401354[39;49m[27m[0m
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m26.20605152[39;49m[27m[0m
parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.81516782[39;49m[27m[0m
parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres :
parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.18483218
parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.18483218[39;49m[27m[0m
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0271 UNNAMED no| Moments :
parser_exciting.py:0271 UNNAMED no| interstitial : -0.00908383
parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres :
parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 1.98220988
parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 1.98220988
parser_exciting.py:0271 UNNAMED no| total moment : 1.97312605
parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m136.01[39;49m[27m[0m
parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.190491[31mE-04[39;49m[39;49m[27m ( 0.100000E-05)[0m
parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m0.156224[31mE-02[39;49m[39;49m[27m ( 0.100000E-05)[0m
parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.164283[31mE-04[39;49m[39;49m[27m ( 0.100000E-04)[0m
parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 10 +[0m
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.64394874[39;49m[27m[0m
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.41698676[39;49m[27m[0m
parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.76299226[39;49m[27m[0m
parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.62859553[39;49m[27m[0m
parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.39432711[39;49m[27m[0m
parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38401836[39;49m[27m[0m
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m26.23178097[39;49m[27m[0m
parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.81512267[39;49m[27m[0m
parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres :
parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.18487733
parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.18487733[39;49m[27m[0m
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0271 UNNAMED no| Moments :
parser_exciting.py:0271 UNNAMED no| interstitial : -0.00911479
parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres :
parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 1.98118212
parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 1.98118212
parser_exciting.py:0271 UNNAMED no| total moment : 1.97206733
parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m154.81[39;49m[27m[0m
parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.668217[31mE-05[39;49m[39;49m[27m ( 0.100000E-05)[0m
parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m0.171145[31mE-02[39;49m[39;49m[27m ( 0.100000E-05)[0m
parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.513363[31mE-05[39;49m[39;49m[27m ( 0.100000E-04)[0m
parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 11 +[0m
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.64357726[39;49m[27m[0m
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.41700504[39;49m[27m[0m
parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.76310283[39;49m[27m[0m
parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.62838200[39;49m[27m[0m
parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.39427686[39;49m[27m[0m
parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38402123[39;49m[27m[0m
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m26.25081925[39;49m[27m[0m
parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.81513411[39;49m[27m[0m
parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres :
parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.18486589
parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.18486589[39;49m[27m[0m
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0271 UNNAMED no| Moments :
parser_exciting.py:0271 UNNAMED no| interstitial : -0.00910696
parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres :
parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 1.98055310
parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 1.98055310
parser_exciting.py:0271 UNNAMED no| total moment : 1.97144615
parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m171.51[39;49m[27m[0m
parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.166983[31mE-05[39;49m[39;49m[27m ( 0.100000E-05)[0m
parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m0.371482[31mE-03[39;49m[39;49m[27m ( 0.100000E-05)[0m
parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.320718[31mE-05[39;49m[39;49m[27m ( 0.100000E-04)[0m
parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 12 +[0m
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.64336092[39;49m[27m[0m
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.41701243[39;49m[27m[0m
parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.76317843[39;49m[27m[0m
parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.62826284[39;49m[27m[0m
parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.39425429[39;49m[27m[0m
parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38402222[39;49m[27m[0m
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m26.25749116[39;49m[27m[0m
parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.81514166[39;49m[27m[0m
parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres :
parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.18485834
parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.18485834[39;49m[27m[0m
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0271 UNNAMED no| Moments :
parser_exciting.py:0271 UNNAMED no| interstitial : -0.00911034
parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres :
parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 1.98033026
parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 1.98033026
parser_exciting.py:0271 UNNAMED no| total moment : 1.97121992
parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m185.76[39;49m[27m[0m
parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.109722[31mE-05[39;49m[39;49m[27m ( 0.100000E-05)[0m
parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m0.216334[31mE-03[39;49m[39;49m[27m ( 0.100000E-05)[0m
parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.127473[31mE-05[39;49m[39;49m[27m ( 0.100000E-04)[0m
parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 13 +[0m
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.64339388[39;49m[27m[0m
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.41701512[39;49m[27m[0m
parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.76316400[39;49m[27m[0m
parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.62828489[39;49m[27m[0m
parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.39425027[39;49m[27m[0m
parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38402272[39;49m[27m[0m
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m26.26076615[39;49m[27m[0m
parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.81514143[39;49m[27m[0m
parser_exciting.py:0270 UNNAMED no| charge in muffin-tin spheres :
parser_exciting.py:0270 UNNAMED no| atom 1 Fe : 24.18485857
parser_exciting.py:0271 UNNAMED p_start|[7m total charge in muffin-tins : [31m24.18485857[39;49m[27m[0m
parser_exciting.py:0271 UNNAMED no| total charge : 26.00000000
parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0271 UNNAMED no| Moments :
parser_exciting.py:0271 UNNAMED no| interstitial : -0.00911229
parser_exciting.py:0271 UNNAMED no| moment in muffin-tin spheres :
parser_exciting.py:0271 UNNAMED no| atom 1 Fe : 1.98022217
parser_exciting.py:0271 UNNAMED no| total moment in muffin-tins : 1.98022217
parser_exciting.py:0271 UNNAMED no| total moment : 1.97110988
parser_exciting.py:0271 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0273 UNNAMED p_start|[7m Wall time (seconds) : [31m199.88[39;49m[27m[0m
parser_exciting.py:0273 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0274 UNNAMED p_start|[7m RMS change in effective potential (target) : [31m0.531926[31mE-06[39;49m[39;49m[27m ( 0.100000E-05)[0m
parser_exciting.py:0275 UNNAMED p_start|[7m Absolute change in total energy (target) : [31m0.329577[31mE-04[39;49m[39;49m[27m ( 0.100000E-05)[0m
parser_exciting.py:0276 UNNAMED p_start|[7m Charge distance (target) : [31m0.424361[31mE-06[39;49m[39;49m[27m ( 0.100000E-04)[0m
parser_exciting.py:0276 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0276 UNNAMED no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0276 scfi totE p_start|[7m| SCF iteration number :[27m 14 +[0m
parser_exciting.py:0276 scfi totE no|++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
parser_exciting.py:0252 UNNAMED p_start|[7m Total energy : [31m-1271.64343169[39;49m[27m[0m
parser_exciting.py:0252 UNNAMED no| _______________________________________________________________
parser_exciting.py:0253 UNNAMED p_start|[7m Fermi energy : [31m0.41701649[39;49m[27m[0m
parser_exciting.py:0254 UNNAMED p_start|[7m Kinetic energy : [31m1288.76314896[39;49m[27m[0m
parser_exciting.py:0255 UNNAMED p_start|[7m Coulomb energy : [31m-2505.62830853[39;49m[27m[0m
parser_exciting.py:0256 UNNAMED p_start|[7m Exchange energy : [31m-53.39424911[39;49m[27m[0m
parser_exciting.py:0257 UNNAMED p_start|[7m Correlation energy : [31m-1.38402301[39;49m[27m[0m
parser_exciting.py:0257 UNNAMED no| No external B-field energy in total energy
parser_exciting.py:0257 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0268 UNNAMED p_start|[7m DOS at Fermi energy (states/Ha/cell) : [31m26.26262128[39;49m[27m[0m
parser_exciting.py:0268 coverageIgnore g_ign|[34m[7m[27m[0m
parser_exciting.py:0268 UNNAMED no| Electron charges :
parser_exciting.py:0268 UNNAMED no| core : 10.00000000
parser_exciting.py:0269 UNNAMED p_start|[7m core leakage : [31m0.00000000[39;49m[27m[0m
parser_exciting.py:0269 UNNAMED no| valence : 16.00000000
parser_exciting.py:0270 UNNAMED p_start|[7m interstitial : [31m1.81514051[39;49m[27m[0m
parser_exciting.py:027